1-[3-[ethyl(1-hydroxyethyl)amino]propyl]-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylic acid

C22H29N3O7 — CID 141216790

IUPAC1-[3-[ethyl(1-hydroxyethyl)amino]propyl]-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylic acid
SMILESCCN(CCCN1C(C)=C(C(=O)O)C(c2cccc([N+](=O)[O-])c2)C(C(=O)O)=C1C)C(C)O
InChIInChI=1S/C22H29N3O7/c1-5-23(15(4)26)10-7-11-24-13(2)18(21(27)28)20(19(14(24)3)22(29)30)16-8-6-9-17(12-16)25(31)32/h6,8-9,12,15,20,26H,5,7,10-11H2,1-4H3,(H,27,28)(H,29,30)
InChIKeyGVNWOZIWJACNMS-UHFFFAOYSA-N
MW447.49 g/mol
LogP2.76
Rot. Bonds10

About 1-[3-[ethyl(1-hydroxyethyl)amino]propyl]-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylic acid

1-[3-[ethyl(1-hydroxyethyl)amino]propyl]-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylic acid (PubChem CID 141216790) has the molecular formula C22H29N3O7 and a molecular weight of 447.49 g/mol. Its IUPAC name is 1-[3-[ethyl(1-hydroxyethyl)amino]propyl]-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name1-[3-[ethyl(1-hydroxyethyl)amino]propyl]-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylic acid
PubChem CID141216790
Molecular FormulaC22H29N3O7
Molecular Weight447.49 g/mol
Exact Mass447.20
IUPAC Name1-[3-[ethyl(1-hydroxyethyl)amino]propyl]-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylic acid
SMILESCCN(CCCN1C(C)=C(C(=O)O)C(c2cccc([N+](=O)[O-])c2)C(C(=O)O)=C1C)C(C)O
InChIInChI=1S/C22H29N3O7/c1-5-23(15(4)26)10-7-11-24-13(2)18(21(27)28)20(19(14(24)3)22(29)30)16-8-6-9-17(12-16)25(31)32/h6,8-9,12,15,20,26H,5,7,10-11H2,1-4H3,(H,27,28)(H,29,30)
InChIKeyGVNWOZIWJACNMS-UHFFFAOYSA-N
XLogP2.76
TPSA144.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(3,3-diphenylpropyl)-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylic acid
CID 69426872
2,6-dimethyl-4-(3-nitrophenyl)-1-(4-phenylbut-3-enyl)-4H-pyridine-3,5-dicarboxylic acid
CID 67937597
1-(2-hexoxyethyl)-2,6-dimethyl-4-(3-nitrophenyl)-5-propan-2-yloxycarbonyl-4H-pyridine-3-carboxylic acid
CID 54307049
(4R)-1-(ethoxymethyl)-5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3-carboxylic acid
CID 12602969
1-(ethoxymethyl)-5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3-carboxylic acid
CID 12602968
(4S)-1-(methoxymethyl)-2,6-dimethyl-4-(3-nitrophenyl)-5-(propanoyloxymethoxycarbonyl)-4H-pyridine-3-carboxylic acid
CID 15004130
diethyl 2,6-dimethyl-4-(3-nitrophenyl)-1-(2-pyrrolidin-1-ylethyl)-4H-pyridine-3,5-dicarboxylate
CID 12529081
1-[4-[4-(imidazol-1-ylmethyl)phenyl]but-3-enyl]-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylic acid
CID 67842800
(6R)-3-ethyl-4-methyl-6-(3-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylic acid
CID 1480723
3-ethyl-4-methyl-6-(3-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylic acid
CID 3758611
3-O-ethyl 5-O-propan-2-yl 1,2,6-trimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
CID 3039506
1-amino-2-methyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylic acid
CID 141094936

Frequently Asked Questions

What is the IUPAC name of 1-[3-[ethyl(1-hydroxyethyl)amino]propyl]-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylic acid?
The IUPAC name of 1-[3-[ethyl(1-hydroxyethyl)amino]propyl]-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylic acid (CID 141216790) is 1-[3-[ethyl(1-hydroxyethyl)amino]propyl]-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylic acid.
What is the SMILES notation for 1-[3-[ethyl(1-hydroxyethyl)amino]propyl]-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylic acid?
The canonical SMILES for 1-[3-[ethyl(1-hydroxyethyl)amino]propyl]-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylic acid is CCN(CCCN1C(C)=C(C(=O)O)C(c2cccc([N+](=O)[O-])c2)C(C(=O)O)=C1C)C(C)O.
What is the InChIKey of 1-[3-[ethyl(1-hydroxyethyl)amino]propyl]-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylic acid?
The InChIKey is GVNWOZIWJACNMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O7/c1-5-23(15(4)26)10-7-11-24-13(2)18(21(27)28)20(19(14(24)3)22(29)30)16-8-6-9-17(12-16)25(31)32/h6,8-9,12,15,20,26H,5,7,10-11H2,1-4H3,(H,27,28)(H,29,30).
What are the key properties of 1-[3-[ethyl(1-hydroxyethyl)amino]propyl]-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylic acid?
1-[3-[ethyl(1-hydroxyethyl)amino]propyl]-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylic acid has a molecular weight of 447.49 g/mol, XLogP of 2.76, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[ethyl(1-hydroxyethyl)amino]propyl]-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 141216790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).